Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 1\ex1_ts_mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ---------- ex1_ts_mos ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67282 3.31135 0. H 0.14567 2.75367 0.7639 H 0.83813 2.76009 -0.91781 C 0.67041 4.69308 0.00108 H 0.83291 5.2464 -0.916 H 0.14205 5.24758 0.76647 C 2.50577 5.41524 0.76404 H 2.19106 5.04513 1.73481 H 2.39053 6.48546 0.65485 C 3.38726 4.7116 -0.03075 H 3.97259 5.22963 -0.78998 C 3.38952 3.30051 -0.03036 H 3.97675 2.78394 -0.78912 C 2.50997 2.59459 0.76447 H 2.19351 2.96439 1.73478 H 2.39811 1.52396 0.65602 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672823 3.311346 0.000000 2 1 0 0.145669 2.753668 0.763903 3 1 0 0.838126 2.760087 -0.917810 4 6 0 0.670411 4.693084 0.001079 5 1 0 0.832908 5.246405 -0.916003 6 1 0 0.142046 5.247576 0.766471 7 6 0 2.505765 5.415245 0.764037 8 1 0 2.191064 5.045129 1.734812 9 1 0 2.390534 6.485461 0.654849 10 6 0 3.387260 4.711603 -0.030751 11 1 0 3.972587 5.229628 -0.789977 12 6 0 3.389523 3.300510 -0.030362 13 1 0 3.976752 2.783944 -0.789117 14 6 0 2.509971 2.594593 0.764474 15 1 0 2.193508 2.964395 1.734781 16 1 0 2.398109 1.523960 0.656018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381741 2.149090 2.146849 0.000000 5 H 2.146891 3.083524 2.486324 1.083332 0.000000 6 H 2.148997 2.493912 3.083656 1.082800 1.818794 7 C 2.893064 3.557252 3.558018 2.114745 2.376866 8 H 2.884551 3.221350 3.753433 2.332842 2.985284 9 H 3.668019 4.356328 4.331471 2.568823 2.535554 10 C 3.054478 3.869483 3.330671 2.717099 2.755794 11 H 3.897732 4.815623 3.992470 3.437734 3.142252 12 C 2.716891 3.384152 2.754859 3.055130 3.332739 13 H 3.437558 4.134003 3.141354 3.898861 3.995444 14 C 2.115010 2.369647 2.377506 2.893167 3.559305 15 H 2.332879 2.276105 2.985807 2.883386 3.753060 16 H 2.569381 2.568522 2.537418 3.668410 4.333324 6 7 8 9 10 6 H 0.000000 7 C 2.369660 0.000000 8 H 2.275334 1.085554 0.000000 9 H 2.569147 1.081925 1.811261 0.000000 10 C 3.384412 1.379795 2.158550 2.147110 0.000000 11 H 4.134718 2.144990 3.095549 2.483451 1.089670 12 C 3.869382 2.425737 2.756055 3.407551 1.411095 13 H 4.816047 3.391141 3.830386 4.278125 2.153715 14 C 3.556036 2.820655 2.654879 3.894244 2.425644 15 H 3.218546 2.654527 2.080735 3.688222 2.755882 16 H 4.355151 3.894272 3.688536 4.961507 3.407512 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 H 2.445688 1.089673 0.000000 14 C 3.391014 1.379744 2.144981 0.000000 15 H 3.830249 2.158508 3.095575 1.085540 0.000000 16 H 4.278067 2.147126 2.483564 1.081911 1.811200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455348 -0.692969 -0.254539 2 1 0 -1.982502 -1.250646 0.509364 3 1 0 -1.290045 -1.244228 -1.172349 4 6 0 -1.457758 0.688769 -0.253460 5 1 0 -1.295261 1.242090 -1.170542 6 1 0 -1.986123 1.243262 0.511932 7 6 0 0.377596 1.410929 0.509498 8 1 0 0.062895 1.040813 1.480273 9 1 0 0.262366 2.481145 0.400310 10 6 0 1.259091 0.707286 -0.285290 11 1 0 1.844418 1.225310 -1.044516 12 6 0 1.261352 -0.703807 -0.284901 13 1 0 1.848581 -1.220374 -1.043656 14 6 0 0.381800 -1.409723 0.509935 15 1 0 0.065337 -1.039921 1.480242 16 1 0 0.269936 -2.480356 0.401479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989794 3.8659418 2.4554720 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.750208613154 -1.309520882448 -0.481008794734 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.750208613154 -1.309520882448 -0.481008794734 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.750208613154 -1.309520882448 -0.481008794734 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.750208613154 -1.309520882448 -0.481008794734 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -3.746386360275 -2.363378573386 0.962558667356 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -3.746386360275 -2.363378573386 0.962558667356 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -2.437832259307 -2.351249734124 -2.215418336757 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -2.437832259307 -2.351249734124 -2.215418336757 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.754764013038 1.301585529524 -0.478969780236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.754764013038 1.301585529524 -0.478969780236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.754764013038 1.301585529524 -0.478969780236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.754764013038 1.301585529524 -0.478969780236 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -2.447688136616 2.347210375030 -2.212003601635 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -2.447688136616 2.347210375030 -2.212003601635 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -3.753228110013 2.349424554093 0.967411484065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -3.753228110013 2.349424554093 0.967411484065 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 0.713553772956 2.666268563844 0.962811890658 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 0.713553772956 2.666268563844 0.962811890658 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 0.713553772956 2.666268563844 0.962811890658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 0.713553772956 2.666268563844 0.962811890658 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 0.118854367532 1.966851283066 2.797310777310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 0.118854367532 1.966851283066 2.797310777310 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 0.495800769892 4.688683925334 0.756476473660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 0.495800769892 4.688683925334 0.756476473660 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 25 S 6 bf 58 - 58 2.379336576473 1.336576217078 -0.539119763046 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 26 SP 3 bf 59 - 62 2.379336576473 1.336576217078 -0.539119763046 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 27 SP 1 bf 63 - 66 2.379336576473 1.336576217078 -0.539119763046 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 28 D 1 bf 67 - 72 2.379336576473 1.336576217078 -0.539119763046 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 3.485445286747 2.315500487381 -1.973848976012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 3.485445286747 2.315500487381 -1.973848976012 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 2.383610351510 -1.330003105243 -0.538384659580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 2.383610351510 -1.330003105243 -0.538384659580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 2.383610351510 -1.330003105243 -0.538384659580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 2.383610351510 -1.330003105243 -0.538384659580 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.493311359474 -2.306172488093 -1.972223811538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.493311359474 -2.306172488093 -1.972223811538 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 0.721496613576 -2.663991240304 0.963637700978 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 0.721496613576 -2.663991240304 0.963637700978 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 0.721496613576 -2.663991240304 0.963637700978 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 0.721496613576 -2.663991240304 0.963637700978 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 0.123468913469 -1.965166136949 2.797252195800 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 0.123468913469 -1.965166136949 2.797252195800 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 0.510106039155 -4.687194187060 0.758685563510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 0.510106039155 -4.687194187060 0.758685563510 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2667556818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541370845 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18538 -10.18537 -10.17960 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17078 -0.80663 -0.73961 -0.71515 -0.61641 Alpha occ. eigenvalues -- -0.57972 -0.51441 -0.48705 -0.46371 -0.41961 Alpha occ. eigenvalues -- -0.40553 -0.39956 -0.36718 -0.35180 -0.33846 Alpha occ. eigenvalues -- -0.33438 -0.22600 -0.21056 Alpha virt. eigenvalues -- 0.00467 0.02596 0.09397 0.11075 0.13666 Alpha virt. eigenvalues -- 0.14145 0.14606 0.15633 0.17527 0.20467 Alpha virt. eigenvalues -- 0.20497 0.23900 0.25123 0.29660 0.32935 Alpha virt. eigenvalues -- 0.36606 0.43172 0.47490 0.50741 0.51825 Alpha virt. eigenvalues -- 0.56253 0.56581 0.57789 0.61186 0.63290 Alpha virt. eigenvalues -- 0.64118 0.65185 0.68954 0.69691 0.75885 Alpha virt. eigenvalues -- 0.76314 0.82451 0.85020 0.86558 0.86619 Alpha virt. eigenvalues -- 0.87178 0.88496 0.89809 0.93934 0.96297 Alpha virt. eigenvalues -- 0.97064 0.99164 1.02606 1.07149 1.10226 Alpha virt. eigenvalues -- 1.13227 1.18727 1.26073 1.27674 1.40305 Alpha virt. eigenvalues -- 1.45826 1.50178 1.56738 1.63701 1.64402 Alpha virt. eigenvalues -- 1.72913 1.76997 1.80390 1.93441 1.94229 Alpha virt. eigenvalues -- 1.97416 1.97550 2.02709 2.05891 2.07447 Alpha virt. eigenvalues -- 2.09483 2.15019 2.20917 2.21853 2.23708 Alpha virt. eigenvalues -- 2.28198 2.29100 2.45365 2.54455 2.57895 Alpha virt. eigenvalues -- 2.61866 2.61963 2.70350 2.71675 2.87640 Alpha virt. eigenvalues -- 3.05735 4.14065 4.23921 4.28199 4.31148 Alpha virt. eigenvalues -- 4.44562 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18538 -10.18537 -10.17960 -10.17900 -10.17127 1 1 C 1S -0.00032 0.00056 0.70178 0.70249 0.00044 2 2S 0.00065 -0.00051 0.03488 0.03574 -0.00014 3 2PX -0.00002 0.00005 0.00022 0.00024 -0.00017 4 2PY -0.00008 0.00001 -0.00024 0.00030 -0.00005 5 2PZ -0.00001 0.00001 0.00010 0.00012 0.00005 6 3S -0.00382 0.00271 -0.00835 -0.01677 0.00029 7 3PX -0.00182 0.00101 -0.00065 -0.00144 0.00053 8 3PY 0.00024 -0.00067 0.00119 -0.00224 0.00015 9 3PZ -0.00082 0.00049 -0.00022 -0.00055 -0.00029 10 4XX -0.00004 0.00002 -0.00670 -0.00647 -0.00005 11 4YY 0.00019 -0.00014 -0.00654 -0.00583 -0.00008 12 4ZZ 0.00011 -0.00015 -0.00649 -0.00626 -0.00014 13 4XY 0.00001 -0.00009 0.00010 -0.00001 -0.00002 14 4XZ -0.00008 0.00008 -0.00012 -0.00012 -0.00002 15 4YZ 0.00000 -0.00003 0.00003 -0.00001 0.00005 16 2 H 1S 0.00022 -0.00013 -0.00016 0.00009 0.00003 17 2S 0.00036 -0.00046 0.00192 0.00189 0.00035 18 3 H 1S 0.00026 -0.00017 -0.00012 0.00012 -0.00015 19 2S 0.00012 -0.00017 0.00192 0.00189 0.00000 20 4 C 1S 0.00049 0.00042 0.70217 -0.70210 0.00044 21 2S -0.00078 -0.00026 0.03490 -0.03572 -0.00014 22 2PX 0.00003 0.00004 0.00022 -0.00024 -0.00017 23 2PY -0.00008 0.00002 0.00024 0.00030 0.00005 24 2PZ 0.00001 0.00000 0.00010 -0.00012 0.00005 25 3S 0.00451 0.00126 -0.00836 0.01677 0.00026 26 3PX 0.00205 0.00033 -0.00064 0.00145 0.00050 27 3PY 0.00046 0.00055 -0.00119 -0.00224 -0.00013 28 3PZ 0.00094 0.00019 -0.00022 0.00055 -0.00027 29 4XX 0.00004 0.00001 -0.00671 0.00647 -0.00005 30 4YY -0.00023 -0.00007 -0.00654 0.00583 -0.00008 31 4ZZ -0.00015 -0.00011 -0.00650 0.00625 -0.00014 32 4XY 0.00005 0.00008 -0.00010 -0.00001 0.00002 33 4XZ 0.00011 0.00005 -0.00012 0.00012 -0.00002 34 4YZ 0.00001 0.00003 -0.00003 -0.00001 -0.00005 35 5 H 1S -0.00030 -0.00007 -0.00012 -0.00012 -0.00014 36 2S -0.00017 -0.00012 0.00192 -0.00188 0.00000 37 6 H 1S -0.00025 -0.00005 -0.00016 -0.00009 0.00003 38 2S -0.00049 -0.00031 0.00192 -0.00189 0.00034 39 7 C 1S 0.81250 0.57048 -0.00066 0.00068 -0.01534 40 2S 0.04136 0.02842 -0.00043 0.00068 -0.00102 41 2PX -0.00029 -0.00009 -0.00002 0.00010 -0.00023 42 2PY -0.00028 0.00003 0.00004 -0.00002 0.00011 43 2PZ -0.00007 -0.00009 0.00000 0.00004 0.00014 44 3S -0.01748 -0.00832 0.00186 -0.00318 0.00276 45 3PX 0.00051 0.00018 -0.00086 0.00100 0.00102 46 3PY 0.00278 -0.00015 -0.00055 0.00085 -0.00071 47 3PZ 0.00105 0.00056 -0.00030 0.00054 -0.00061 48 4XX -0.00739 -0.00542 0.00002 -0.00004 -0.00001 49 4YY -0.00716 -0.00523 -0.00011 0.00014 0.00010 50 4ZZ -0.00724 -0.00528 -0.00011 0.00014 0.00005 51 4XY -0.00019 -0.00012 0.00009 -0.00013 0.00002 52 4XZ -0.00016 -0.00018 0.00004 -0.00006 0.00008 53 4YZ -0.00006 0.00000 0.00005 -0.00007 -0.00005 54 8 H 1S 0.00021 -0.00013 -0.00015 0.00018 -0.00006 55 2S 0.00295 0.00112 -0.00016 0.00021 -0.00001 56 9 H 1S -0.00012 -0.00010 -0.00006 0.00008 -0.00003 57 2S 0.00163 0.00173 -0.00005 0.00022 0.00010 58 10 C 1S 0.01725 0.01246 -0.00054 0.00026 0.69466 59 2S 0.00056 0.00030 -0.00018 0.00019 0.03441 60 2PX 0.00009 0.00012 0.00010 -0.00005 -0.00022 61 2PY -0.00018 -0.00009 0.00001 0.00002 0.00023 62 2PZ -0.00018 -0.00017 0.00001 0.00003 0.00001 63 3S 0.00584 0.00204 0.00021 -0.00008 -0.00746 64 3PX -0.00246 -0.00056 -0.00002 -0.00021 0.00076 65 3PY 0.00094 0.00056 0.00002 0.00025 -0.00083 66 3PZ 0.00217 0.00046 -0.00012 0.00017 -0.00038 67 4XX -0.00027 -0.00022 -0.00004 0.00002 -0.00665 68 4YY -0.00039 -0.00017 -0.00007 0.00008 -0.00670 69 4ZZ -0.00031 -0.00024 -0.00013 0.00008 -0.00661 70 4XY 0.00007 0.00008 0.00000 -0.00002 -0.00003 71 4XZ 0.00009 0.00003 0.00002 0.00000 -0.00012 72 4YZ -0.00012 -0.00008 0.00006 -0.00005 0.00000 73 11 H 1S -0.00004 -0.00009 0.00003 0.00000 -0.00029 74 2S 0.00037 0.00014 -0.00017 0.00012 0.00138 75 12 C 1S -0.01201 0.01760 -0.00054 -0.00026 0.70873 76 2S -0.00042 0.00047 -0.00018 -0.00019 0.03512 77 2PX -0.00005 0.00015 0.00010 0.00005 -0.00023 78 2PY -0.00014 0.00014 -0.00001 0.00002 -0.00023 79 2PZ 0.00011 -0.00022 0.00001 -0.00003 0.00001 80 3S -0.00480 0.00390 0.00020 0.00008 -0.00779 81 3PX 0.00212 -0.00136 -0.00002 0.00021 0.00081 82 3PY 0.00070 -0.00085 -0.00002 0.00025 0.00077 83 3PZ -0.00189 0.00117 -0.00012 -0.00017 -0.00042 84 4XX 0.00018 -0.00030 -0.00004 -0.00002 -0.00678 85 4YY 0.00030 -0.00030 -0.00007 -0.00008 -0.00682 86 4ZZ 0.00021 -0.00033 -0.00013 -0.00008 -0.00673 87 4XY 0.00004 -0.00010 0.00000 -0.00002 0.00003 88 4XZ -0.00008 0.00006 0.00002 0.00000 -0.00013 89 4YZ -0.00008 0.00011 -0.00006 -0.00005 -0.00001 90 13 H 1S 0.00001 -0.00010 0.00003 0.00000 -0.00029 91 2S -0.00031 0.00025 -0.00017 -0.00012 0.00140 92 14 C 1S -0.57069 0.81235 -0.00066 -0.00068 -0.01567 93 2S -0.02926 0.04077 -0.00043 -0.00068 -0.00104 94 2PX 0.00024 -0.00018 -0.00002 -0.00010 -0.00023 95 2PY -0.00027 0.00007 -0.00004 -0.00002 -0.00012 96 2PZ 0.00003 -0.00011 0.00000 -0.00004 0.00014 97 3S 0.01362 -0.01375 0.00186 0.00317 0.00284 98 3PX -0.00043 0.00034 -0.00086 -0.00101 0.00105 99 3PY 0.00267 -0.00080 0.00055 0.00085 0.00074 100 3PZ -0.00080 0.00088 -0.00031 -0.00054 -0.00062 101 4XX 0.00511 -0.00760 0.00002 0.00005 -0.00001 102 4YY 0.00496 -0.00735 -0.00011 -0.00014 0.00010 103 4ZZ 0.00502 -0.00742 -0.00011 -0.00014 0.00005 104 4XY -0.00014 0.00017 -0.00008 -0.00013 -0.00002 105 4XZ 0.00010 -0.00022 0.00004 0.00006 0.00008 106 4YZ -0.00006 0.00002 -0.00005 -0.00007 0.00006 107 15 H 1S -0.00024 -0.00005 -0.00015 -0.00018 -0.00006 108 2S -0.00239 0.00206 -0.00015 -0.00021 -0.00001 109 16 H 1S 0.00008 -0.00013 -0.00005 -0.00008 -0.00003 110 2S -0.00095 0.00218 -0.00005 -0.00022 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -10.17078 -0.80663 -0.73961 -0.71515 -0.61641 1 1 C 1S -0.00016 -0.05853 -0.14317 0.02646 0.02803 2 2S 0.00017 0.11068 0.27537 -0.04779 -0.05738 3 2PX 0.00015 0.01392 -0.01661 -0.01285 0.02370 4 2PY -0.00002 0.02736 0.08455 0.03124 -0.04138 5 2PZ -0.00008 0.00347 -0.00171 -0.00461 0.02561 6 3S -0.00109 0.08254 0.22263 -0.05459 -0.04695 7 3PX -0.00104 0.00358 -0.00175 -0.00880 0.00833 8 3PY -0.00063 0.00086 0.00429 0.00540 -0.00929 9 3PZ 0.00109 0.00150 0.00198 -0.00225 0.01031 10 4XX 0.00005 -0.00274 -0.01236 -0.00043 0.00386 11 4YY 0.00006 0.00220 0.00704 0.00291 -0.00207 12 4ZZ 0.00009 -0.00119 -0.00214 -0.00067 0.00101 13 4XY -0.00005 0.00050 0.00112 0.00099 -0.00075 14 4XZ 0.00003 -0.00129 -0.00522 0.00038 0.00289 15 4YZ -0.00004 0.00014 0.00033 0.00035 -0.00070 16 2 H 1S -0.00009 0.02973 0.08028 -0.02395 -0.00669 17 2S -0.00074 0.00439 0.01677 -0.00781 -0.00069 18 3 H 1S 0.00028 0.03139 0.07609 -0.02437 -0.01978 19 2S 0.00017 0.00486 0.01539 -0.00704 -0.00678 20 4 C 1S 0.00017 -0.05854 -0.14319 -0.02635 0.02793 21 2S -0.00018 0.11068 0.27542 0.04758 -0.05717 22 2PX -0.00016 0.01402 -0.01630 0.01279 0.02357 23 2PY -0.00002 -0.02731 -0.08457 0.03136 0.04157 24 2PZ 0.00009 0.00343 -0.00182 0.00462 0.02564 25 3S 0.00110 0.08253 0.22268 0.05441 -0.04673 26 3PX 0.00105 0.00358 -0.00171 0.00879 0.00832 27 3PY -0.00063 -0.00084 -0.00429 0.00543 0.00934 28 3PZ -0.00110 0.00150 0.00196 0.00224 0.01033 29 4XX -0.00005 -0.00274 -0.01236 0.00044 0.00386 30 4YY -0.00006 0.00220 0.00703 -0.00291 -0.00208 31 4ZZ -0.00009 -0.00119 -0.00213 0.00067 0.00102 32 4XY -0.00005 -0.00052 -0.00119 0.00101 0.00077 33 4XZ -0.00003 -0.00129 -0.00521 -0.00038 0.00288 34 4YZ -0.00004 -0.00014 -0.00033 0.00034 0.00070 35 5 H 1S -0.00029 0.03139 0.07612 0.02433 -0.01965 36 2S -0.00017 0.00486 0.01539 0.00704 -0.00672 37 6 H 1S 0.00009 0.02974 0.08030 0.02388 -0.00658 38 2S 0.00074 0.00440 0.01679 0.00779 -0.00065 39 7 C 1S -0.01522 -0.09024 0.02099 -0.12971 -0.10335 40 2S -0.00086 0.16847 -0.04210 0.25023 0.20431 41 2PX -0.00013 0.03137 -0.04630 0.03616 -0.03156 42 2PY 0.00009 -0.04304 0.01500 -0.00661 0.04737 43 2PZ 0.00008 -0.03069 0.01534 -0.02923 0.06174 44 3S 0.00447 0.13926 -0.03013 0.22983 0.19614 45 3PX 0.00113 -0.00073 -0.01126 -0.00085 -0.01663 46 3PY -0.00156 -0.01486 0.00370 -0.00128 0.01530 47 3PZ -0.00054 -0.00334 0.00074 0.00038 0.01979 48 4XX -0.00006 -0.00370 0.00209 -0.00590 -0.00884 49 4YY 0.00000 0.00109 -0.00072 0.00019 0.00278 50 4ZZ 0.00003 -0.00133 -0.00006 -0.00091 -0.00081 51 4XY 0.00003 -0.00380 0.00422 -0.00371 0.00150 52 4XZ 0.00017 -0.00594 0.00394 -0.00748 -0.00250 53 4YZ -0.00009 0.00190 -0.00117 -0.00078 -0.00721 54 8 H 1S -0.00015 0.04847 -0.00342 0.07285 0.10594 55 2S -0.00026 0.00687 0.00171 0.00851 0.04715 56 9 H 1S 0.00000 0.04048 -0.00705 0.08521 0.09968 57 2S 0.00012 0.00814 -0.00242 0.02139 0.04020 58 10 C 1S 0.70902 -0.11680 0.06704 -0.07830 0.07745 59 2S 0.03585 0.22490 -0.13069 0.15654 -0.15438 60 2PX -0.00027 -0.04199 0.00087 -0.05014 -0.07601 61 2PY -0.00019 -0.03368 0.02730 0.09797 0.11870 62 2PZ 0.00011 0.02882 -0.00668 0.03918 0.08949 63 3S -0.01663 0.14310 -0.09315 0.09428 -0.13645 64 3PX 0.00234 0.00047 -0.00259 0.00643 -0.02064 65 3PY 0.00298 -0.00157 0.00363 0.03074 0.02440 66 3PZ -0.00186 -0.00427 0.00178 -0.01148 0.02808 67 4XX -0.00652 -0.00536 0.00504 -0.00016 0.00684 68 4YY -0.00618 0.00404 -0.00292 -0.00728 -0.00440 69 4ZZ -0.00645 -0.00523 0.00297 0.00016 0.00527 70 4XY -0.00014 -0.00040 -0.00008 -0.00465 -0.00430 71 4XZ -0.00016 -0.00784 0.00395 -0.00812 0.00060 72 4YZ 0.00006 -0.00018 0.00075 0.00305 0.00455 73 11 H 1S -0.00026 0.05031 -0.03707 0.04879 -0.07937 74 2S 0.00076 0.00404 -0.00784 0.00498 -0.03103 75 12 C 1S -0.69496 -0.11682 0.06709 0.07825 0.07741 76 2S -0.03516 0.22492 -0.13081 -0.15644 -0.15430 77 2PX 0.00027 -0.04212 0.00100 0.04986 -0.07567 78 2PY -0.00020 0.03355 -0.02723 0.09812 -0.11895 79 2PZ -0.00011 0.02880 -0.00669 -0.03921 0.08955 80 3S 0.01648 0.14314 -0.09320 -0.09421 -0.13638 81 3PX -0.00233 0.00046 -0.00260 -0.00653 -0.02057 82 3PY 0.00299 0.00157 -0.00361 0.03073 -0.02446 83 3PZ 0.00185 -0.00427 0.00180 0.01147 0.02809 84 4XX 0.00638 -0.00536 0.00504 0.00018 0.00681 85 4YY 0.00605 0.00404 -0.00292 0.00726 -0.00439 86 4ZZ 0.00632 -0.00524 0.00297 -0.00015 0.00528 87 4XY -0.00014 0.00036 0.00011 -0.00468 0.00434 88 4XZ 0.00015 -0.00785 0.00396 0.00811 0.00061 89 4YZ 0.00006 0.00015 -0.00073 0.00307 -0.00454 90 13 H 1S 0.00026 0.05032 -0.03710 -0.04876 -0.07934 91 2S -0.00073 0.00404 -0.00784 -0.00497 -0.03102 92 14 C 1S 0.01493 -0.09025 0.02109 0.12968 -0.10338 93 2S 0.00084 0.16849 -0.04229 -0.25017 0.20437 94 2PX 0.00013 0.03126 -0.04627 -0.03612 -0.03138 95 2PY 0.00008 0.04313 -0.01514 -0.00671 -0.04744 96 2PZ -0.00007 -0.03071 0.01536 0.02922 0.06175 97 3S -0.00442 0.13926 -0.03032 -0.22978 0.19619 98 3PX -0.00110 -0.00077 -0.01125 0.00086 -0.01657 99 3PY -0.00155 0.01485 -0.00374 -0.00128 -0.01535 100 3PZ 0.00053 -0.00334 0.00075 -0.00039 0.01979 101 4XX 0.00006 -0.00372 0.00212 0.00592 -0.00883 102 4YY 0.00001 0.00111 -0.00074 -0.00021 0.00278 103 4ZZ -0.00003 -0.00134 -0.00005 0.00092 -0.00082 104 4XY 0.00003 0.00378 -0.00422 -0.00368 -0.00154 105 4XZ -0.00016 -0.00594 0.00395 0.00748 -0.00254 106 4YZ -0.00009 -0.00192 0.00119 -0.00076 0.00720 107 15 H 1S 0.00015 0.04848 -0.00347 -0.07283 0.10595 108 2S 0.00026 0.00687 0.00171 -0.00849 0.04716 109 16 H 1S 0.00000 0.04048 -0.00711 -0.08519 0.09971 110 2S -0.00012 0.00814 -0.00243 -0.02139 0.04021 11 12 13 14 15 O O O O O Eigenvalues -- -0.57972 -0.51441 -0.48705 -0.46371 -0.41961 1 1 C 1S 0.11475 0.03835 0.00232 0.00163 0.00692 2 2S -0.22697 -0.07904 -0.00507 -0.00308 -0.01447 3 2PX 0.02222 0.01619 0.00785 -0.11285 0.07245 4 2PY 0.14959 0.05092 0.05801 -0.02838 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H 1S -0.00099 0.00734 -0.00110 0.00012 0.00001 110 2S -0.00150 0.00617 -0.00315 0.00003 0.00000 106 107 108 109 110 106 4YZ 0.00062 107 15 H 1S 0.00154 0.21525 108 2S 0.00028 0.10666 0.14012 109 16 H 1S 0.00013 -0.00055 -0.00831 0.21527 110 2S 0.00001 -0.00872 -0.02582 0.10803 0.14224 Gross orbital populations: 1 1 1 C 1S 1.99215 2 2S 0.69517 3 2PX 0.59211 4 2PY 0.74506 5 2PZ 0.70924 6 3S 0.60391 7 3PX 0.39596 8 3PY 0.22675 9 3PZ 0.32585 10 4XX -0.01809 11 4YY 0.00274 12 4ZZ 0.00542 13 4XY 0.00672 14 4XZ 0.00343 15 4YZ 0.01232 16 2 H 1S 0.53009 17 2S 0.32175 18 3 H 1S 0.52963 19 2S 0.31424 20 4 C 1S 1.99215 21 2S 0.69515 22 2PX 0.59217 23 2PY 0.74494 24 2PZ 0.70934 25 3S 0.60388 26 3PX 0.39596 27 3PY 0.22686 28 3PZ 0.32577 29 4XX -0.01808 30 4YY 0.00272 31 4ZZ 0.00543 32 4XY 0.00671 33 4XZ 0.00344 34 4YZ 0.01233 35 5 H 1S 0.52962 36 2S 0.31421 37 6 H 1S 0.53010 38 2S 0.32179 39 7 C 1S 1.99227 40 2S 0.69867 41 2PX 0.61137 42 2PY 0.72875 43 2PZ 0.70266 44 3S 0.62748 45 3PX 0.36325 46 3PY 0.29475 47 3PZ 0.31559 48 4XX -0.01459 49 4YY 0.01045 50 4ZZ 0.00324 51 4XY 0.00421 52 4XZ 0.00507 53 4YZ 0.00510 54 8 H 1S 0.53061 55 2S 0.31031 56 9 H 1S 0.53253 57 2S 0.32461 58 10 C 1S 1.99188 59 2S 0.70646 60 2PX 0.65297 61 2PY 0.74695 62 2PZ 0.67673 63 3S 0.49019 64 3PX 0.30939 65 3PY 0.19935 66 3PZ 0.29632 67 4XX -0.01101 68 4YY 0.00147 69 4ZZ -0.00655 70 4XY 0.00876 71 4XZ 0.00546 72 4YZ 0.00981 73 11 H 1S 0.53243 74 2S 0.34861 75 12 C 1S 1.99188 76 2S 0.70647 77 2PX 0.65298 78 2PY 0.74699 79 2PZ 0.67668 80 3S 0.49020 81 3PX 0.30955 82 3PY 0.19913 83 3PZ 0.29636 84 4XX -0.01099 85 4YY 0.00146 86 4ZZ -0.00656 87 4XY 0.00877 88 4XZ 0.00547 89 4YZ 0.00980 90 13 H 1S 0.53243 91 2S 0.34861 92 14 C 1S 1.99227 93 2S 0.69868 94 2PX 0.61113 95 2PY 0.72910 96 2PZ 0.70257 97 3S 0.62744 98 3PX 0.36336 99 3PY 0.29460 100 3PZ 0.31560 101 4XX -0.01461 102 4YY 0.01050 103 4ZZ 0.00321 104 4XY 0.00420 105 4XZ 0.00507 106 4YZ 0.00510 107 15 H 1S 0.53062 108 2S 0.31032 109 16 H 1S 0.53253 110 2S 0.32461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050421 0.375252 0.383271 0.547346 -0.033269 -0.037296 2 H 0.375252 0.572790 -0.041441 -0.037283 0.004647 -0.007967 3 H 0.383271 -0.041441 0.554934 -0.033275 -0.008054 0.004652 4 C 0.547346 -0.037283 -0.033275 5.050448 0.383309 0.375247 5 H -0.033269 0.004647 -0.008054 0.383309 0.554905 -0.041439 6 H -0.037296 -0.007967 0.004652 0.375247 -0.041439 0.572845 7 C -0.021698 0.001328 0.001218 0.131599 -0.015204 -0.014059 8 H -0.009058 0.000824 -0.000003 -0.022207 0.001951 -0.004214 9 H 0.001677 -0.000047 -0.000047 -0.008370 -0.001550 0.000389 10 C -0.032743 0.001001 0.000695 -0.027230 -0.004124 0.000704 11 H 0.000006 0.000009 -0.000017 0.000973 0.000816 -0.000087 12 C -0.027212 0.000698 -0.004096 -0.032704 0.000691 0.001000 13 H 0.000967 -0.000087 0.000818 0.000006 -0.000017 0.000009 14 C 0.131636 -0.014065 -0.015193 -0.021682 0.001225 0.001319 15 H -0.022207 -0.004209 0.001954 -0.009076 -0.000003 0.000831 16 H -0.008355 0.000388 -0.001542 0.001675 -0.000047 -0.000047 7 8 9 10 11 12 1 C -0.021698 -0.009058 0.001677 -0.032743 0.000006 -0.027212 2 H 0.001328 0.000824 -0.000047 0.001001 0.000009 0.000698 3 H 0.001218 -0.000003 -0.000047 0.000695 -0.000017 -0.004096 4 C 0.131599 -0.022207 -0.008370 -0.027230 0.000973 -0.032704 5 H -0.015204 0.001951 -0.001550 -0.004124 0.000816 0.000691 6 H -0.014059 -0.004214 0.000389 0.000704 -0.000087 0.001000 7 C 5.116600 0.371160 0.362966 0.539492 -0.060366 -0.043752 8 H 0.371160 0.568645 -0.043396 -0.027383 0.005109 -0.013856 9 H 0.362966 -0.043396 0.573569 -0.027005 -0.006791 0.005481 10 C 0.539492 -0.027383 -0.027005 4.799540 0.370659 0.580896 11 H -0.060366 0.005109 -0.006791 0.370659 0.616180 -0.044169 12 C -0.043752 -0.013856 0.005481 0.580896 -0.044169 4.799413 13 H 0.006705 -0.000012 -0.000155 -0.044171 -0.007816 0.370658 14 C -0.034448 0.006180 0.000524 -0.043775 0.006704 0.539519 15 H 0.006188 0.007279 -0.000099 -0.013864 -0.000012 -0.027380 16 H 0.000523 -0.000099 -0.000010 0.005483 -0.000155 -0.027004 13 14 15 16 1 C 0.000967 0.131636 -0.022207 -0.008355 2 H -0.000087 -0.014065 -0.004209 0.000388 3 H 0.000818 -0.015193 0.001954 -0.001542 4 C 0.000006 -0.021682 -0.009076 0.001675 5 H -0.000017 0.001225 -0.000003 -0.000047 6 H 0.000009 0.001319 0.000831 -0.000047 7 C 0.006705 -0.034448 0.006188 0.000523 8 H -0.000012 0.006180 0.007279 -0.000099 9 H -0.000155 0.000524 -0.000099 -0.000010 10 C -0.044171 -0.043775 -0.013864 0.005483 11 H -0.007816 0.006704 -0.000012 -0.000155 12 C 0.370658 0.539519 -0.027380 -0.027004 13 H 0.616184 -0.060369 0.005111 -0.006790 14 C -0.060369 5.116523 0.371145 0.362965 15 H 0.005111 0.371145 0.568687 -0.043406 16 H -0.006790 0.362965 -0.043406 0.573567 Mulliken charges: 1 1 C -0.298738 2 H 0.148162 3 H 0.156126 4 C -0.298776 5 H 0.156164 6 H 0.148112 7 C -0.348253 8 H 0.159078 9 H 0.142863 10 C -0.078175 11 H 0.118956 12 C -0.078182 13 H 0.118958 14 C -0.348209 15 H 0.159061 16 H 0.142853 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005549 4 C 0.005500 7 C -0.046312 10 C 0.040781 12 C 0.040776 14 C -0.046294 Electronic spatial extent (au): = 579.6734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4828 Y= -0.0008 Z= 0.0609 Tot= 0.4866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0571 YY= -35.5181 ZZ= -36.9788 XY= -0.0090 XZ= -2.7844 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2058 YY= 2.3332 ZZ= 0.8726 XY= -0.0090 XZ= -2.7844 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0962 YYY= -0.0083 ZZZ= 0.4363 XYY= -1.4281 XXY= -0.0002 XXZ= -1.3506 XZZ= -0.9359 YZZ= 0.0018 YYZ= -1.2254 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3382 YYYY= -308.1033 ZZZZ= -105.2968 XXXY= -0.0367 XXXZ= -16.2929 YYYX= -0.0367 YYYZ= -0.0348 ZZZX= -3.3259 ZZZY= -0.0002 XXYY= -114.3343 XXZZ= -76.9144 YYZZ= -71.4258 XXYZ= -0.0113 YYXZ= -4.6744 ZZXY= -0.0041 N-N= 2.292667556818D+02 E-N=-1.000738990359D+03 KE= 2.323018081250D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185383 15.885286 2 O -10.185367 15.882290 3 O -10.179602 15.878136 4 O -10.178998 15.889244 5 O -10.171271 15.876293 6 O -10.170777 15.885923 7 O -0.806628 1.423247 8 O -0.739607 1.534005 9 O -0.715147 1.495428 10 O -0.616408 1.375929 11 O -0.579718 1.306122 12 O -0.514412 1.307191 13 O -0.487054 0.927938 14 O -0.463713 0.955430 15 O -0.419608 1.223923 16 O -0.405529 1.251576 17 O -0.399555 1.139103 18 O -0.367177 1.132833 19 O -0.351801 1.147165 20 O -0.338460 1.082972 21 O -0.334381 1.176021 22 O -0.226005 1.163123 23 O -0.210562 1.211727 24 V 0.004669 1.408235 25 V 0.025957 1.408450 26 V 0.093965 0.949182 27 V 0.110754 0.889398 28 V 0.136661 1.451244 29 V 0.141448 0.879384 30 V 0.146056 1.246951 31 V 0.156326 1.002494 32 V 0.175268 1.053523 33 V 0.204674 0.991940 34 V 0.204966 1.213906 35 V 0.238999 1.035457 36 V 0.251230 1.190135 37 V 0.296597 1.373482 38 V 0.329351 1.288131 39 V 0.366063 1.481836 40 V 0.431722 1.405884 41 V 0.474896 1.543842 42 V 0.507409 1.617573 43 V 0.518252 1.623876 44 V 0.562529 1.878292 45 V 0.565805 1.960708 46 V 0.577889 1.760149 47 V 0.611855 1.801185 48 V 0.632898 2.465506 49 V 0.641179 2.076858 50 V 0.651853 2.149975 51 V 0.689545 2.268476 52 V 0.696910 2.023793 53 V 0.758852 2.517646 54 V 0.763138 2.744274 55 V 0.824507 2.577336 56 V 0.850202 2.765448 57 V 0.865584 2.960809 58 V 0.866188 2.540103 59 V 0.871783 2.849502 60 V 0.884961 2.880620 61 V 0.898087 2.576046 62 V 0.939338 2.767051 63 V 0.962970 2.640566 64 V 0.970642 2.594669 65 V 0.991637 2.626004 66 V 1.026061 2.279434 67 V 1.071486 2.183036 68 V 1.102258 2.463885 69 V 1.132274 2.246323 70 V 1.187273 2.437236 71 V 1.260733 2.470632 72 V 1.276738 2.246228 73 V 1.403049 2.554561 74 V 1.458261 2.595369 75 V 1.501776 2.692328 76 V 1.567379 2.669068 77 V 1.637013 2.815213 78 V 1.644016 2.792754 79 V 1.729133 2.913521 80 V 1.769970 2.940961 81 V 1.803900 2.985435 82 V 1.934411 3.121530 83 V 1.942290 3.292625 84 V 1.974165 3.353034 85 V 1.975502 3.155241 86 V 2.027086 3.365478 87 V 2.058908 3.346287 88 V 2.074469 3.287768 89 V 2.094830 3.444103 90 V 2.150191 3.581537 91 V 2.209174 3.566445 92 V 2.218531 3.512098 93 V 2.237084 3.528479 94 V 2.281980 3.529288 95 V 2.290996 3.536638 96 V 2.453646 3.733760 97 V 2.544555 4.165761 98 V 2.578949 3.994527 99 V 2.618655 4.381804 100 V 2.619630 4.006479 101 V 2.703496 4.367934 102 V 2.716753 4.395710 103 V 2.876398 4.746432 104 V 3.057351 4.778803 105 V 4.140646 10.166673 106 V 4.239210 10.369393 107 V 4.281993 10.205208 108 V 4.311478 10.355199 109 V 4.445617 10.492846 110 V 4.544336 10.285173 Total kinetic energy from orbitals= 2.323018081250D+02 1|1| IMPERIAL COLLEGE-CHWS-278|SP|RB3LYP|6-31G(d)|C6H10|SB6014|09-Nov- 2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop =full gfprint||ex1_ts_mos||0,1|C,0,0.6728232,3.3113456,0.|H,0,0.145669 2,2.7536676,0.763903|H,0,0.8381262,2.7600866,-0.91781|C,0,0.6704112,4. 6930836,0.001079|H,0,0.8329082,5.2464046,-0.916003|H,0,0.1420462,5.247 5756,0.766471|C,0,2.5057652,5.4152446,0.764037|H,0,2.1910642,5.0451286 ,1.734812|H,0,2.3905342,6.4854606,0.654849|C,0,3.3872602,4.7116026,-0. 030751|H,0,3.9725872,5.2296276,-0.789977|C,0,3.3895232,3.3005096,-0.03 0362|H,0,3.9767522,2.7839436,-0.789117|C,0,2.5099712,2.5945926,0.76447 4|H,0,2.1935082,2.9643946,1.734781|H,0,2.3981092,1.5239596,0.656018||V ersion=EM64W-G09RevD.01|State=1-A|HF=-234.5413708|RMSD=4.148e-009|Dipo le=-0.1899434,-0.0003156,0.0239598|Quadrupole=-2.3834349,1.7346905,0.6 487444,-0.006702,-2.0701139,-0.0036786|PG=C01 [X(C6H10)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 09 16:52:49 2017.